Self-interaction corrected density functionals and the structure of metal clusters
An approach, based upon the Car–Parrinello method, for finding the electronic ground state for a self-interaction corrected density functional theory is described. The influence of the self-interaction correction for the ground-state properties and for predicted equilibrium molecular structures is i...
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| Veröffentlicht in: | The Journal of chemical physics 1993-04, Vol.98 (8), p.6352-6360 |
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| container_end_page | 6360 |
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| container_issue | 8 |
| container_start_page | 6352 |
| container_title | The Journal of chemical physics |
| container_volume | 98 |
| creator | FOIS, E. S PENMAN, J. I MADDEN, P. A |
| description | An approach, based upon the Car–Parrinello method, for finding the electronic ground state for a self-interaction corrected density functional theory is described. The influence of the self-interaction correction for the ground-state properties and for predicted equilibrium molecular structures is illustrated with reference to calculations on small clusters of sodium. |
| doi_str_mv | 10.1063/1.464828 |
| format | Article |
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A</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Self-interaction corrected density functionals and the structure of metal clusters</atitle><jtitle>The Journal of chemical physics</jtitle><date>1993-04-15</date><risdate>1993</risdate><volume>98</volume><issue>8</issue><spage>6352</spage><epage>6360</epage><pages>6352-6360</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>An approach, based upon the Car–Parrinello method, for finding the electronic ground state for a self-interaction corrected density functional theory is described. The influence of the self-interaction correction for the ground-state properties and for predicted equilibrium molecular structures is illustrated with reference to calculations on small clusters of sodium.</abstract><cop>Woodbury, NY</cop><pub>American Institute of Physics</pub><doi>10.1063/1.464828</doi><tpages>9</tpages></addata></record> |
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| identifier | ISSN: 0021-9606 |
| ispartof | The Journal of chemical physics, 1993-04, Vol.98 (8), p.6352-6360 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_crossref_primary_10_1063_1_464828 |
| source | AIP Digital Archive |
| subjects | Atomic and molecular physics Corrections to electronic structure Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics |
| title | Self-interaction corrected density functionals and the structure of metal clusters |
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